EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V43X79NZCD
EPA CompTox	DTXSID6045082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V43X79NZCD

EPA CompTox

DTXSID6045082


InChI Key	KMPWYEUPVWOPIM-UHFFFAOYSA-N
Smiles	OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc12
InChI	InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2

InChI Key

KMPWYEUPVWOPIM-UHFFFAOYSA-N

Smiles

OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc12

InChI

InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2

Property Name	Value
Molecular Formula	C19H22N2O1
Molecular Weight	294.17
AlogP	3.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	36.36
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H22N2O1

Molecular Weight

294.17

AlogP

3.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

36.36

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	118-10-5
NORMAN SUSDAT
FDA SRS	V43X79NZCD
PubChem	2757
ChemSpider	2655.0

Resources

Reference

CAS NUMBER

118-10-5

NORMAN SUSDAT

FDA SRS

V43X79NZCD

PubChem

2757

ChemSpider

2655.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CINCHONINE

Structure

Physicochemical Descriptors

Cross References